Showing Compound Tetrahydro-2-methyl-3-furanthiol (FDB014989)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:35 UTC

Update date

2015-07-20 23:13:22 UTC

Primary ID

FDB014989

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Tetrahydro-2-methyl-3-furanthiol

Description

Tetrahydro-2-methyl-3-furanthiol belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. Tetrahydro-2-methyl-3-furanthiol is a beef, chicken, and meat tasting compound. Based on a literature review very few articles have been published on Tetrahydro-2-methyl-3-furanthiol.

CAS Number

57124-87-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
1,4-anhydro-2,5-Dideoxy-3-thio-pentitol	HMDB
2-Methyl-3-mercaptotetrahydrofuran	HMDB
2-Methyl-3-tetrahydrofuranthiol	HMDB
2-Methyltetrahydrofuran-3-thiol	HMDB
3-mercapto-2-Methyltetrahydrofuran	HMDB
1,4-Anhydro-2,5-dideoxy-3-thio-pentitol	HMDB
3-Furanthiol, tetrahydro-2-methyl-	biospider
3-Mercapto-2-methyltetrahydrofuran	db_source
Pentitol, 1,4-anhydro-2,5-dideoxy-3-thio-	biospider

Predicted Properties

Property	Value	Source
Water Solubility	3.42 g/L	ALOGPS
logP	1.08	ALOGPS
logP	0.87	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	9.79	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	32.44 m³·mol⁻¹	ChemAxon
Polarizability	12.91 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C5H10OS

IUPAC name

2-methyloxolane-3-thiol

InChI Identifier

InChI=1S/C5H10OS/c1-4-5(7)2-3-6-4/h4-5,7H,2-3H2,1H3

InChI Key

DBPHPBLAKVZXOY-UHFFFAOYSA-N

Isomeric SMILES

CC1OCCC1S

Average Molecular Weight

118.197

Monoisotopic Molecular Weight

118.045235632

Classification

Description

Belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrahydrofurans

Sub Class

Not Available

Direct Parent

Tetrahydrofurans

Alternative Parents

Substituents

Tetrahydrofuran
Oxacycle
Ether
Dialkyl ether
Alkylthiol
Organic oxygen compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Source:

Food

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 50.81%; H 8.53%; O 13.54%; S 27.13%	DFC
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Tetrahydro-2-methyl-3-furanthiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004i-9000000000-063d174ccba545979452	Spectrum
Predicted GC-MS	Tetrahydro-2-methyl-3-furanthiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-4900000000-73837ef6a7a171e6a4b0	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9600000000-7ca78ce647eb6d381527	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0adl-9000000000-ea57423fccbfb5ec37fb	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-3900000000-3eafb1c1e7ad38ee9618	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-5900000000-607383ce6d8711584d3b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-21f3140350ec5c0ff448	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00sj-9100000000-4db676c7819de9d5dee1	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-807c8472de502d39034f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-942ac689538269d6ca7b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01bi-8900000000-39722ee4d21635cf5e31	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dm-9100000000-668f98019e08647c036d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0075-9000000000-b81b9c1852d1ac6b1776	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55962

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

62128

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36138

CRC / DFC (Dictionary of Food Compounds) ID

JXS35-X:JXS35-X

EAFUS ID

2500

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1038371

SuperScent ID

62128

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
sulfurous	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
roasted	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
beef	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
chicken	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
meat	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.